Structure Database (LMSD)

Common Name
3-methyl-1-heptene
Systematic Name
3-methyl-1-heptene
Synonyms
LM ID
LMFA11000592
Formula
C8H16
Exact Mass
Calculate m/z
112.1252
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Hydrocarbons [FA11]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Nostoc sp. (#1180)
Cyanophyceae (#3028117)
Separation and identification of hydrocarbons and other volatile compounds from cultured blue-green alga Nostoc sp. by gas chromatography-mass spectrometry using serially coupled capillary columns with consecutive nonpolar and semipolar stationary phases.,
J Chromatogr A, 1999
Pubmed ID: 10596980

String Representations

InChiKey (Click to copy)
QDMFTFWKTYXBIW-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16/c1-4-6-7-8(3)5-2/h5,8H,2,4,6-7H2,1,3H3
SMILES (Click to copy)
C(=C)C(C)CCCC

Other Databases

HMDB ID
HMDB0061908
CHEBI ID
88860
PubChem CID
20946

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 144.32
Topological Polar Surface Area 0.00
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 0
logP 3.00
Molar Refractivity 38.89

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